Zhang Lab

National University of Singapore

Home Research COVID-19 Services Publications People Teaching Job Opening News Forum Lab Only

Online Services

●I-TASSER ●I-TASSER-MTD ●C-I-TASSER ●CR-I-TASSER ●QUARK ●C-QUARK ●LOMETS ●MUSTER ●CEthreader ●SEGMER ●DeepFold ●DeepFoldRNA ●FoldDesign ●COFACTOR ●COACH ●MetaGO ●TripletGO ●IonCom ●FG-MD ●ModRefiner ●REMO ●DEMO ●DEMO-EM ●SPRING ●COTH ●Threpp ●PEPPI ●BSpred ●ANGLOR ●EDock ●BSP-SLIM ●SAXSTER ●FUpred ●ThreaDom ●ThreaDomEx ●EvoDesign ●BindProf ●BindProfX ●SSIPe ●GPCR-I-TASSER ●MAGELLAN ●ResQ ●STRUM ●DAMpred

●TM-score ●TM-align ●US-align ●MM-align ●RNA-align ●NW-align ●LS-align ●EDTSurf ●MVP ●MVP-Fit ●SPICKER ●HAAD ●PSSpred ●3DRobot ●MR-REX ●I-TASSER-MR ●SVMSEQ ●NeBcon ●ResPRE ●TripletRes ●DeepPotential ●WDL-RF ●ATPbind ●DockRMSD ●DeepMSA ●FASPR ●EM-Refiner ●GPU-I-TASSER

●BioLiP ●E. coli ●GLASS ●GPCR-HGmod ●GPCR-RD ●GPCR-EXP ●Tara-3D ●TM-fold ●DECOYS ●POTENTIAL ●RW/RWplus ●EvoEF ●HPSF ●THE-DB ●ADDRESS ●Alpaca-Antibody ●CASP7 ●CASP8 ●CASP9 ●CASP10 ●CASP11 ●CASP12 ●CASP13 ●CASP14

GLASS

You can:

Check the ligand table for details.
Go to the GPCR list to see GPCRs with which this ligand interacts.
Go to the individual GPCR page for PubMed ID information by text mining.
Download a TSV version of all interaction data.
Go back to previous page.

Ligand

Name	CHEMBL2316265
Molecular formula	C21H26N4O3
IUPAC name	N-(4-methoxyphenyl)-1,3-dimethyl-4-oxo-7-pentylpyrazolo[3,4-b]pyridine-5-carboxamide
Molecular weight	382.464
Hydrogen bond acceptor	5
Hydrogen bond donor	1
XlogP	3.5
Synonyms	BDBM50426102
Inchi Key	AIAGUSOMSQCWDK-UHFFFAOYSA-N
Inchi ID	InChI=1S/C21H26N4O3/c1-5-6-7-12-25-13-17(19(26)18-14(2)23-24(3)21(18)25)20(27)22-15-8-10-16(28-4)11-9-15/h8-11,13H,5-7,12H2,1-4H3,(H,22,27)
PubChem CID	71562898
ChEMBL	CHEMBL2316265
IUPHAR	N/A
BindingDB	50426102
DrugBank	N/A
Structure SDF download
Lipinski's druglikeness	This ligand satisfies Lipinski's rule of five.

Known GPCRs

You can:

Click GLASS IDs to check the association information.
Click protein names to check details of the GPCRs.
Download a TSV version of all interaction information.

GLASS ID	Name	UniProt	Gene	Species	Length
6035	Cannabinoid receptor 1	P20272	Cnr1	Rattus norvegicus (Rat)	473
6037	Cannabinoid receptor 1	P21554	CNR1	Homo sapiens (Human)	472
6034	Cannabinoid receptor 2	P34972	CNR2	Homo sapiens (Human)	360
6036	Cannabinoid receptor 2	Q9QZN9	Cnr2	Rattus norvegicus (Rat)	360

zhanglabzhanggroup.org | +65-6601-1241 | Computing 1, 13 Computing Drive, Singapore 117417